Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T25307 | Target Info | |||
| Target Name | Nuclear receptor ROR-gamma (RORG) | ||||
| Synonyms | Retinoid-related orphan receptor-gamma; RZRG; RORG; RAR-related orphan receptor C; Nuclear receptor subfamily 1 group F member 3; Nuclear receptor RZR-gamma; NR1F3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | RORC | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Digoxin | Ligand Info | |||||
| Structure Description | Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with digoxin | PDB:3B0W | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQH
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CYS285
4.084
GLN286
3.817
LEU287
3.554
LEU292
3.742
TRP317
3.969
CYS320
3.302
ALA321
3.883
HIS323
4.549
LEU324
4.093
ALA327
3.951
VAL361
3.871
LEU362
4.193
ARG364
3.638
MET365
3.402
ARG367
2.968
|
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| Ligand Name: Cholic acid | Ligand Info | |||||
| Structure Description | RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors | PDB:6Q6O | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 SKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLH
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| Ligand Name: Ursolic acid | Ligand Info | |||||
| Structure Description | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with UUA | PDB:5K3M | ||||
| Method | X-ray diffraction | Resolution | 2.89 Å | Mutation | No | [3] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6Q5 or .6Q52 or .6Q53 or :36Q5;style chemicals stick;color identity;select .A:286 or .A:287 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:362 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN286
3.552
LEU287
3.668
CYS320
3.939
HIS323
3.757
LEU324
4.335
ALA327
4.708
VAL361
3.581
LEU362
4.421
ARG364
3.346
MET365
3.534
ALA368
4.065
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| Ligand Name: SR2211 | Ligand Info | |||||
| Structure Description | RORgamma Ligand Binding Domain | PDB:6NWT | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [4] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L7P or .L7P2 or .L7P3 or :3L7P;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:362 or .A:364 or .A:365 or .A:366 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
4.040
GLN286
2.498
LEU287
3.302
LEU292
3.740
TRP317
3.642
CYS320
2.801
HIS323
2.226
LEU324
3.914
ALA327
3.448
VAL361
3.413
LEU362
4.538
ARG364
2.909
MET365
2.678
CYS366
4.846
ARG367
2.860
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| Ligand Name: 25-hydroxycholesterol | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand FM26 | PDB:6T4X | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [5] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HC3 or .HC32 or .HC33 or :3HC3;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
4.403
GLN286
2.949
LEU287
4.067
TRP317
4.939
CYS320
3.692
HIS323
3.720
LEU324
3.698
ALA327
4.121
VAL361
3.919
ARG364
3.872
MET365
3.696
ALA368
4.028
VAL376
4.069
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cholesterol | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand Glenmark | PDB:6TLQ | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [5] |
| PDB Sequence |
TEIEHLVQSV
277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW317 ERCAHHLTEA 327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR367 AYNADNRTVF 377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI417 ALYTALVLIN 427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLHKT457 HRQSILAKLP467 PKGKLRSLCS 477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
4.264
GLN286
2.937
LEU287
4.015
TRP317
4.305
CYS320
3.649
HIS323
3.668
LEU324
3.993
ALA327
4.193
VAL361
3.834
ARG364
3.839
MET365
3.645
ALA368
4.119
VAL376
4.191
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Desmosterol | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26 | PDB:6T4J | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [5] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MHQ or .MHQ2 or .MHQ3 or :3MHQ;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
4.386
GLN286
3.020
LEU287
4.016
TRP317
4.612
CYS320
3.637
HIS323
3.722
LEU324
4.066
ALA327
4.237
VAL361
3.965
ARG364
3.925
MET365
3.691
ALA368
4.101
VAL376
4.263
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 22R-hydroxycholesterol | Ligand Info | |||||
| Structure Description | Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand | PDB:3L0J | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [6] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFS
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HC9 or .HC92 or .HC93 or :3HC9;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
4.185
GLN286
2.961
LEU287
3.589
TRP317
3.602
CYS320
3.868
HIS323
3.638
LEU324
3.899
ALA327
3.729
MET358
3.869
VAL361
4.099
ARG364
3.943
MET365
3.756
ARG367
4.956
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| Ligand Name: T0901317 | Ligand Info | |||||
| Structure Description | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | PDB:5NTQ | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | Yes | [7] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 SKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .444 or .4442 or .4443 or :3444;style chemicals stick;color identity;select .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP317
3.524
CYS320
3.212
ALA321
4.986
HIS323
3.254
LEU324
3.306
ALA327
3.739
MET358
3.056
VAL361
3.281
LEU362
4.540
MET365
3.545
VAL376
3.432
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Dimethylformamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORgt LBD | PDB:5ZA1 | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [8] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DMF or .DMF2 or .DMF3 or :3DMF;style chemicals stick;color identity;select .A:309 or .A:385 or .A:386 or .A:389; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5NIB | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [9] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8Y5 or .8Y52 or .8Y53 or :38Y5;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
3.186
GLN286
3.294
LEU287
3.143
LEU292
3.764
TRP317
3.933
CYS320
3.512
HIS323
3.481
LEU324
3.721
ALA327
4.237
MET358
3.244
VAL361
4.375
LEU362
4.803
ARG364
3.383
MET365
3.593
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|||||
| Ligand Name: 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5NI8 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [9] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8Y2 or .8Y22 or .8Y23 or :38Y2;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
3.202
GLN286
3.418
LEU287
3.249
LEU292
3.728
TRP317
3.906
CYS320
3.585
ALA321
3.863
HIS323
3.495
LEU324
4.040
ALA327
4.313
VAL361
4.219
ARG364
3.384
MET365
3.723
|
|||||
| Ligand Name: N-[4-(5-cyano-2-methoxyphenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5NI7 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [9] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8Y8 or .8Y82 or .8Y83 or :38Y8;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:404; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.208
GLN286
3.384
LEU287
3.034
LEU292
3.910
CYS320
4.114
HIS323
3.545
LEU324
4.887
ALA327
4.328
VAL361
4.349
ARG364
3.517
MET365
3.599
ARG367
3.178
|
|||||
| Ligand Name: Unii-2wqx2MS3MQ | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244- 487)-L6-SRC1(678-692)) IN COMPLEX WITH AN INVERSE AGONIST | PDB:6VQF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSKILHRLL526 QE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R7V or .R7V2 or .R7V3 or :3R7V;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR284
4.899
CYS285
4.009
GLN286
3.134
LEU287
2.909
TRP317
3.362
CYS320
3.428
ALA321
4.224
HIS323
3.503
LEU324
3.324
ALA327
3.775
MET358
4.906
VAL361
3.939
ARG364
3.729
MET365
3.545
|
|||||
| Ligand Name: ROR|At inverse agonist 14 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH AN AZATRICYCLIC RORGT INVERSE AGONIST | PDB:7LUK | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [11] |
| PDB Sequence |
MASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFSKILHRL525 LQE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YDY or .YDY2 or .YDY3 or :3YDY;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.206
LEU287
2.827
LEU292
2.981
TRP317
3.135
CYS320
2.601
ALA321
3.734
HIS323
2.956
LEU324
2.695
ALA327
3.092
MET358
3.796
VAL361
3.092
LEU362
3.303
MET365
2.898
|
|||||
| Ligand Name: trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS | PDB:6XAE | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [12] |
| PDB Sequence |
MASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFSKILHRL525 LQE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z7F or .Z7F2 or .Z7F3 or :3Z7F;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:288 or .A:292 or .A:316 or .A:317 or .A:318 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:498 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.026
GLN286
2.562
LEU287
2.504
ARG288
4.983
LEU292
3.777
MET316
4.586
TRP317
2.571
GLU318
4.726
CYS320
2.547
ALA321
3.112
HIS323
2.963
LEU324
2.535
ALA327
3.090
MET358
3.746
VAL361
2.852
LEU362
4.638
ARG364
3.129
|
|||||
| Ligand Name: trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST | PDB:7JTM | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [13] |
| PDB Sequence |
MASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFSKILHRL525 LQE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VK7 or .VK72 or .VK73 or :3VK7;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR284
4.941
CYS285
4.330
GLN286
3.362
LEU287
3.276
TRP317
4.168
CYS320
2.564
ALA321
2.961
HIS323
2.862
LEU324
2.786
ALA327
3.137
MET358
3.008
VAL361
3.022
LEU362
4.239
ARG364
3.316
MET365
2.616
|
|||||
| Ligand Name: N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST | PDB:7KQJ | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [14] |
| PDB Sequence |
MASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFSKILHRL525 LQE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z8G or .Z8G2 or .Z8G3 or :3Z8G;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
2.458
LEU287
3.530
LEU292
4.183
TRP317
3.293
CYS320
2.790
ALA321
4.105
HIS323
3.143
LEU324
2.829
ALA327
2.888
MET358
4.221
VAL361
2.883
LEU362
3.513
ARG364
3.917
MET365
2.858
|
|||||
| Ligand Name: (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:6R7K | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [15] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JUH or .JUH2 or .JUH3 or :3JUH;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.076
GLN286
3.240
LEU287
3.050
LEU292
3.823
CYS320
3.036
HIS323
3.485
LEU324
3.365
ALA327
4.295
MET358
4.944
VAL361
4.400
LEU362
4.981
ARG364
3.345
MET365
3.627
|
|||||
| Ligand Name: ROR agonist-1 | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:6R7J | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [15] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JUN or .JUN2 or .JUN3 or :3JUN;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.124
GLN286
3.397
LEU287
3.213
LEU292
3.794
CYS320
3.032
HIS323
3.401
LEU324
3.492
ALA327
4.413
MET358
4.735
VAL361
4.121
LEU362
4.761
ARG364
3.543
MET365
3.636
|
|||||
| Ligand Name: N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-(4-propan-2-ylanilino)ethyl]-2-oxo-3H-pyridine-5-carboxamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:6R7A | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [15] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JUE or .JUE2 or .JUE3 or :3JUE;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:320 or .A:322 or .A:323 or .A:324 or .A:326 or .A:327 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.039
GLN286
3.191
LEU287
3.627
CYS320
3.947
HIS322
3.908
HIS323
3.059
LEU324
4.705
GLU326
3.169
ALA327
4.120
ARG364
4.314
MET365
4.429
|
|||||
| Ligand Name: 4-{3-[4-(1,1,1,3,3,3-Hexafluoro-2-Hydroxypropan-2-Yl)benzyl]-2,2-Dioxido-2,1,3-Benzothiadiazol-1(3h)-Yl}-N-[(2r)-4-Hydroxybutan-2-Yl]-N-Methylbutanamide | Ligand Info | |||||
| Structure Description | X-ray co-structure of nuclear receptor ROR-GAMMAT + SRC2 peptide with a benzothiadiazole dioxide inverse agonist | PDB:4YMQ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [16] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGKILHRL519 LQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZBD or .ZBD2 or .ZBD3 or :3ZBD;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:324 or .A:327 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.011
GLN286
3.616
LEU287
3.738
LEU292
4.254
TRP317
4.007
CYS320
3.564
ALA321
4.759
LEU324
3.310
ALA327
4.092
MET358
3.456
VAL361
3.661
ARG364
3.118
MET365
3.385
ARG367
2.522
ALA368
3.397
|
|||||
| Ligand Name: N-{3-[(3-Methylbut-2-En-1-Yl){methyl[trans-4-(Pyridin-4-Yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide | Ligand Info | |||||
| Structure Description | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide | PDB:5VB6 | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [17] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .927 or .9272 or .9273 or :3927;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.436
GLN286
3.216
LEU287
3.748
LEU292
3.924
TRP317
3.492
CYS320
3.448
ALA321
4.224
HIS323
3.476
LEU324
3.408
ALA327
4.083
MET358
4.881
VAL361
3.561
LEU362
4.136
ARG364
3.373
MET365
3.655
ARG367
2.856
|
|||||
| Ligand Name: N-[(2r)-3-(4-{[3-(4-Chlorophenyl)propanoyl]amino}phenyl)-1-(4-Methylpiperidin-1-Yl)-1-Oxopropan-2-Yl]-4-Methylpentanamide | Ligand Info | |||||
| Structure Description | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide | PDB:5VB5 | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [17] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .92A or .92A2 or .92A3 or :392A;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:480 or .A:482 or .A:483 or .A:502 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.407
GLN286
2.866
LEU287
4.797
LEU292
4.762
TRP317
3.516
CYS320
3.369
HIS323
3.784
LEU324
3.382
ALA327
4.247
MET358
4.305
VAL361
3.923
LEU362
4.916
ARG364
3.016
MET365
3.501
ARG367
3.279
ALA368
3.962
|
|||||
| Ligand Name: N-Methyl-N'-(3-Methylbut-2-En-1-Yl)-N'-(3-Phenoxyphenyl)-N-[trans-4-(Pyridin-4-Yl)cyclohexyl]urea | Ligand Info | |||||
| Structure Description | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an agonist and SRC2 peptide | PDB:5VB7 | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [17] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .921 or .9212 or .9213 or :3921;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.411
GLN286
3.204
LEU287
3.697
LEU292
3.986
TRP317
3.398
CYS320
3.806
ALA321
4.086
HIS323
3.612
LEU324
3.472
ALA327
4.207
MET358
3.814
VAL361
3.807
LEU362
4.203
ARG364
3.293
|
|||||
| Ligand Name: 5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide | Ligand Info | |||||
| Structure Description | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with a inverse agonist and SRC2 peptide | PDB:5VQL | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [18] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GS or .9GS2 or .9GS3 or :39GS;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.255
GLN286
3.235
LEU287
3.280
LEU292
3.684
TRP317
4.547
CYS320
3.753
HIS323
3.618
LEU324
3.657
ALA327
4.320
MET358
3.345
VAL361
3.923
LEU362
3.858
ARG364
3.254
MET365
3.259
|
|||||
| Ligand Name: 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with a inverse agonist and SRC2 peptide | PDB:5VQK | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [19] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGKHKILH517 RLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GV or .9GV2 or .9GV3 or :39GV;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.245
GLN286
2.858
LEU287
3.490
LEU292
4.392
TRP317
4.721
CYS320
3.672
HIS323
3.803
LEU324
3.626
ALA327
4.056
MET358
4.542
VAL361
4.326
ARG364
3.085
MET365
3.940
ARG367
3.148
|
|||||
| Ligand Name: 6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORgammat with ligand C46D bound | PDB:6LO9 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [20] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ENU or .ENU2 or .ENU3 or :3ENU;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:316 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
2.550
LEU287
3.124
LEU292
3.702
MET316
4.543
TRP317
2.824
CYS320
3.015
ALA321
3.096
HIS323
3.624
LEU324
3.226
ALA327
3.866
MET358
4.466
VAL361
3.893
ARG364
3.291
MET365
2.865
ARG367
2.925
|
|||||
| Ligand Name: 6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORgammat with ligand C46D bound | PDB:6LOC | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [21] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EKL or .EKL2 or .EKL3 or :3EKL;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.169
GLN286
2.593
LEU287
3.236
LEU292
3.550
TRP317
2.648
CYS320
3.112
ALA321
3.088
HIS323
3.454
LEU324
2.640
ALA327
3.729
MET358
4.594
VAL361
3.917
ARG364
3.029
MET365
3.309
ARG367
2.943
|
|||||
| Ligand Name: 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORgammat with ligand C46D bound | PDB:6LOB | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [22] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EO0 or .EO02 or .EO03 or :3EO0;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.788
GLN286
2.482
LEU287
2.975
LEU292
3.824
CYS320
3.084
ALA321
4.609
HIS323
3.656
LEU324
3.788
ALA327
3.490
VAL361
4.077
ARG364
3.186
MET365
3.360
|
|||||
| Ligand Name: 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORgammat with ligand C46D bound | PDB:6LOA | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [23] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ENR or .ENR2 or .ENR3 or :3ENR;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:316 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
2.898
LEU287
3.029
LEU292
3.354
MET316
4.300
TRP317
2.903
CYS320
2.440
ALA321
3.093
HIS323
3.615
LEU324
3.664
ALA327
3.692
VAL361
3.884
ARG364
3.150
MET365
3.225
ARG367
3.050
|
|||||
| Ligand Name: (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of RORgt with compound (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid | PDB:7JTW | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [24] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERMQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSTGGSGDH514 KIIHRLLQE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VK4 or .VK42 or .VK43 or :3VK4;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:365 or .A:366 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.846
LEU287
4.179
TRP317
3.474
CYS320
3.567
HIS323
3.558
LEU324
3.699
ALA327
3.823
MET358
4.896
VAL361
4.807
MET365
3.340
CYS366
4.529
ALA368
3.341
TYR369
4.198
VAL376
3.458
|
|||||
| Ligand Name: 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORgt with 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide (compound 1) | PDB:6O3Z | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [25] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERMQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSTGHKIIH518 RLLQE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LKY or .LKY2 or .LKY3 or :3LKY;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:364 or .A:365 or .A:366 or .A:367 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.379
LEU287
3.214
LEU292
3.856
TRP317
3.632
CYS320
3.509
HIS323
3.012
LEU324
3.212
ARG364
4.715
MET365
3.451
CYS366
4.792
ARG367
3.575
ALA368
3.376
TYR369
4.204
|
|||||
| Ligand Name: (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:6ESN | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [9] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BWE or .BWE2 or .BWE3 or :3BWE;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:404; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.207
GLN286
3.447
LEU287
3.112
LEU292
3.820
CYS320
3.768
HIS323
3.335
LEU324
4.600
ALA327
4.375
VAL361
4.260
ARG364
3.559
MET365
3.717
ARG367
3.142
ALA368
3.426
|
|||||
| Ligand Name: 2-(4-ethylsulfonylphenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the ROR gamma(C455E) | PDB:6J1L | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [26] |
| PDB Sequence |
SLTEIEHLVQ
275 SVCKSYRETC285 QLRLEDLLRQ295 RSNIFSREEV305 TGYQRKSMWE315 MWERCAHHLT 325 EAIQYVVEFA335 KRLSGFMELC345 QNDQIVLLKA355 GAMEVVLVRM365 CRAYNADNRT 375 VFFEGKYGGM385 ELFRALGCSE395 LISSIFDFSH405 SLSALHFSED415 EIALYTALVL 425 INAHRPGLQE435 KRKVEQLQYN445 LELAFHHHLE455 KTHRQSILAK465 LPPKGKLRSL 475 CSQHVERLQI485 FQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6L or .B6L2 or .B6L3 or :3B6L;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:479 or .A:482 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.788
GLN286
3.380
LEU287
2.816
LEU292
3.779
TRP317
3.676
CYS320
3.291
HIS323
3.485
LEU324
3.467
ALA327
4.395
MET358
4.984
VAL361
4.366
LEU362
4.715
ARG364
3.377
MET365
3.328
ARG367
2.847
|
|||||
| Ligand Name: N-(2-Fluorophenyl)-4-[(4-Fluorophenyl)sulfonyl]-2,3,4,5-Tetrahydro-1,4-Benzoxazepin-6-Amine | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5APH | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [27] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VYI or .VYI2 or .VYI3 or :3VYI;style chemicals stick;color identity;select .A:317 or .A:319 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.424
ARG319
4.901
CYS320
3.208
ALA321
3.302
HIS323
3.525
LEU324
3.458
ALA327
4.995
MET358
3.422
VAL361
3.335
LEU362
3.970
MET365
3.666
VAL376
3.973
|
|||||
| Ligand Name: Unii-5G4XF6VU2Y | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:7OFK | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [28] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VCH or .VCH2 or .VCH3 or :3VCH;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:358 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.247
GLN286
3.308
LEU287
3.112
LEU292
3.486
CYS320
2.968
HIS323
3.479
LEU324
3.522
MET358
4.661
LEU362
4.809
ARG364
3.517
MET365
3.607
|
|||||
| Ligand Name: 5-Chloranyl-2,3-Dihydroindole-1-Carboxamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5G42 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [29] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4TU or .4TU2 or .4TU3 or :34TU;style chemicals stick;color identity;select .A:287 or .A:320 or .A:323 or .A:324 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:397; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-ethyl-4(1H)-quinolinone | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5G46 | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [29] |
| PDB Sequence |
GASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFSGG
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6VD or .6VD2 or .6VD3 or :36VD;style chemicals stick;color identity;select .A:403 or .A:406 or .A:407 or .A:410 or .A:464 or .A:465 or .A:466 or .A:467 or .A:468 or .A:471; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4-Pyrimidin-5-ylphenyl)methanol | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5G44 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [29] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGG
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SWX or .SWX2 or .SWX3 or :3SWX;style chemicals stick;color identity;select .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:396 or .A:397 or .A:400 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 8-Methoxy-2,3-Dimethylquinoxalin-5-Ol | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5G44 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [29] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGG
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I6G or .I6G2 or .I6G3 or :3I6G;style chemicals stick;color identity;select .A:319 or .A:320 or .A:323 or .A:324 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sulfathiazole | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5G44 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [29] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YTZ or .YTZ2 or .YTZ3 or :3YTZ;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:377 or .A:378 or .A:379; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:7OFI | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [28] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VCK or .VCK2 or .VCK3 or :3VCK;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.169
GLN286
3.392
LEU287
3.148
LEU292
3.651
CYS320
3.094
HIS323
3.496
LEU324
3.408
ALA327
4.406
MET358
4.776
VAL361
4.174
LEU362
4.808
ARG364
3.496
MET365
3.617
|
|||||
| Ligand Name: 8-Aminoquinolin-3-ol | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5G45 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [29] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A7W or .A7W2 or .A7W3 or :3A7W;style chemicals stick;color identity;select .A:365 or .A:366 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:388 or .A:400 or .A:401 or .A:404; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Chloro-6-Fluoro-N-[4-[3-(Trifluoromethyl)phenyl]sulfonyl-3,5-Dihydro-2h-1,4-Benzoxazepin-7-Yl]benzamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5APJ | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [27] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .76E or .76E2 or .76E3 or :376E;style chemicals stick;color identity;select .A:317 or .A:319 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP317
3.304
ARG319
4.835
CYS320
3.592
ALA321
3.762
HIS323
3.250
LEU324
3.249
ALA327
4.505
MET358
3.504
VAL361
3.306
LEU362
4.578
MET365
3.305
VAL376
3.292
PHE377
3.659
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(1-Piperidinyl)-1,3-Thiazol-4-Amine | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:5G43 | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [29] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 GG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5IM or .5IM2 or .5IM3 or :35IM;style chemicals stick;color identity;select .A:317 or .A:320 or .A:321 or .A:324 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-(4-Fluorobenzyl)-N-(2-Methylpropyl)-6-{[1-(Methylsulfonyl)piperidin-4-Yl]amino}pyridine-3-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORc in complex with a partial inverse agonist compound | PDB:4WLB | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [30] |
| PDB Sequence |
GSAPYASLTE
269 IEHLVQSVCK279 SYRETCQLRL289 EDLLRQRSNI299 FSREEVTGYQ309 RKSMWEMWER 319 CAHHLTEAIQ329 YVVEFAKRLS339 GFMELCQNDQ349 IVLLKAGAME359 VVLVRMCRAY 369 NADNRTVFFE379 GKYGGMELFR389 ALGCSELISS399 IFDFSHSLSA409 LHFSEDEIAL 419 YTALVLINAH429 RPGLQEKRKV439 EQLQYNLELA449 FHHHLCKTHR459 QSILAKLPPK 469 GKLRSLCSQH479 VERLQIFQHL489 HPIVVQAAFP499 PLYKELFS
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3QQ or .3QQ2 or .3QQ3 or :33QQ;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
3.576
GLN286
3.275
LEU287
3.082
LEU292
3.807
TRP317
3.484
CYS320
3.307
HIS323
3.644
LEU324
3.860
ALA327
4.734
MET358
3.975
ARG364
3.531
MET365
3.196
ARG367
3.137
|
|||||
| Ligand Name: N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORc in complex with a benzyl sulfonamide inverse agonist | PDB:4WQP | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [31] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3SX or .3SX2 or .3SX3 or :33SX;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.925
GLN286
3.292
LEU287
3.483
LEU292
4.199
TRP317
3.801
CYS320
3.330
HIS323
3.934
LEU324
3.407
ALA327
4.003
ARG364
4.389
MET365
3.688
ARG367
4.393
ALA368
3.700
VAL376
3.962
|
|||||
| Ligand Name: 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST | PDB:6XFV | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [32] |
| PDB Sequence |
ASLTEIEHLV
253 QSVCKSYRET263 CQLRLEDLLR273 QRSNIFSREE283 VTGYQRKSMW293 EMWERCAHHL 303 TEAIQYVVEF313 AKRLSGFMEL323 CQNDQIVLLK333 AGAMEVVLVR343 MCRAYNADNR 353 TVFFEGKYGG363 MELFRALGCS373 ELISSIFDFS383 HSLSALHFSE393 DEIALYTALV 403 LINAHRPGLQ413 EKRKVEQLQY423 NLELAFHHHL433 CKTHRQSILA443 KLPPKGKLRS 453 LCSQHVERLQ463 I
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V27 or .V272 or .V273 or :3V27;style chemicals stick;color identity;select .A:265 or .A:266 or .A:295 or .A:296 or .A:299 or .A:300 or .A:302 or .A:303 or .A:305 or .A:337 or .A:340 or .A:341 or .A:344 or .A:355 or .A:356 or .A:357 or .A:358 or .A:359 or .A:367 or .A:370 or .A:372 or .A:375 or .A:376 or .A:379 or .A:380 or .A:458 or .A:461 or .A:462; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN265
4.474
LEU266
3.494
MET295
4.601
TRP296
4.074
CYS299
3.243
ALA300
3.874
HIS302
3.048
LEU303
4.395
GLU305
4.633
MET337
4.399
VAL340
3.628
LEU341
3.782
MET344
3.461
VAL355
3.958
|
|||||
| Ligand Name: 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor | PDB:6O98 | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [33] |
| PDB Sequence |
ASLTEIEHLV
253 QSVCKSYRET263 CQLRLEDLLR273 QRSNIFSREE283 VTGYQRKSMW293 EMWERCAHHL 303 TEAIQYVVEF313 AKRLSGFMEL323 CQNDQIVLLK333 AGAMEVVLVR343 MCRAYNADNR 353 TVFFEGKYGG363 MELFRALGCS373 ELISSIFDFS383 HSLSALHFSE393 DEIALYTALV 403 LINAHRPGLQ413 EKRKVEQLQY423 NLELAFHHHL433 CKTHRQSILA443 KLPPKGKLRS 453 LCSQHVERLQ463 IFQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L8A or .L8A2 or .L8A3 or :3L8A;style chemicals stick;color identity;select .A:264 or .A:265 or .A:266 or .A:271 or .A:296 or .A:299 or .A:300 or .A:302 or .A:303 or .A:306 or .A:337 or .A:340 or .A:341 or .A:343 or .A:344 or .A:346 or .A:347 or .A:355 or .A:356 or .A:357 or .A:367 or .A:370 or .A:375 or .A:376 or .A:379 or .A:380 or .A:458 or .A:462; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS264
3.432
GLN265
3.580
LEU266
3.728
LEU271
3.465
TRP296
3.184
CYS299
3.308
ALA300
4.930
HIS302
3.374
LEU303
3.377
ALA306
3.832
MET337
3.283
VAL340
4.222
LEU341
4.397
ARG343
4.014
|
|||||
| Ligand Name: 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST | PDB:7JH2 | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [34] |
| PDB Sequence |
ASLTEIEHLV
253 QSVCKSYRET263 CQLRLEDLLR273 QRSNIFSREE283 VTGYQRKSMW293 EMWERCAHHL 303 TEAIQYVVEF313 AKRLSGFMEL323 CQNDQIVLLK333 AGAMEVVLVR343 MCRAYNADNR 353 TVFFEGKYGG363 MELFRALGCS373 ELISSIFDFS383 HSLSALHFSE393 DEIALYTALV 403 LINAHRPGLQ413 EKRKVEQLQY423 NLELAFHHHL433 CKTHRQSILA443 KLPPKGKLRS 453 LCS
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VBG or .VBG2 or .VBG3 or :3VBG;style chemicals stick;color identity;select .A:264 or .A:265 or .A:266 or .A:271 or .A:296 or .A:299 or .A:300 or .A:302 or .A:303 or .A:306 or .A:337 or .A:340 or .A:341 or .A:343 or .A:344 or .A:346 or .A:347 or .A:355 or .A:356 or .A:357 or .A:367 or .A:370 or .A:372 or .A:375 or .A:376 or .A:379 or .A:380 or .A:454 or .A:455; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS264
3.347
GLN265
3.670
LEU266
3.518
LEU271
3.602
TRP296
3.622
CYS299
3.246
ALA300
4.759
HIS302
3.570
LEU303
3.500
ALA306
3.907
MET337
2.844
VAL340
4.309
LEU341
2.782
ARG343
4.344
MET344
3.341
|
|||||
| Ligand Name: Methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate | Ligand Info | |||||
| Structure Description | Ligand complex of RORg LBD | PDB:6FGQ | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [9] |
| PDB Sequence |
QGASLTEIEH
272 LVQSVCKSYR282 ETCQLRLEDL292 LRQRSNIFSR302 EEVTGYQRKS312 MWEMWERCAH 322 HLTEAIQYVV332 EFAKRLSGFM342 ELCQNDQIVL352 LKAGAMEVVL362 VRMCRAYNAD 372 NRTVFFEGKY382 GGMELFRALG392 CSELISSIFD402 FSHSLSALHF412 SEDEIALYTA 422 LVLINAHRPG432 LQEKRKVEQL442 QYNLELAFHH452 HLCKTHRQSI462 LAKLPPKGKL 472 RSLCHVERLQ484 IFQHLHPIV
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D9N or .D9N2 or .D9N3 or :3D9N;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:475; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.003
GLN286
3.454
LEU287
3.221
LEU292
3.820
CYS320
3.830
HIS323
3.273
LEU324
3.922
ALA327
4.529
MET358
4.010
VAL361
4.210
LEU362
4.570
ARG364
3.370
MET365
3.624
|
|||||
| Ligand Name: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide | Ligand Info | |||||
| Structure Description | IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS | PDB:6BN6 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [35] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XGH or .XGH2 or .XGH3 or :3XGH;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.682
GLN286
3.455
LEU287
4.017
LEU292
4.510
TRP317
3.272
CYS320
3.211
ALA321
4.893
HIS323
3.454
LEU324
3.681
ALA327
3.609
MET358
3.411
VAL361
3.814
LEU362
4.729
ARG364
3.153
MET365
3.490
|
|||||
| Ligand Name: N-[4-(4-Acetylpiperazin-1-Yl)-2-Fluorobenzyl]-N-Cyclobutylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORc in complex with a phenyl sulfonamide agonist | PDB:4WPF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [31] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFSTE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3SN or .3SN2 or .3SN3 or :33SN;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.089
GLN286
3.328
LEU287
3.622
LEU292
4.245
TRP317
3.324
CYS320
3.627
ALA321
4.635
HIS323
4.312
LEU324
3.143
ALA327
3.735
MET358
4.057
VAL361
4.691
LEU362
4.817
ARG364
4.165
MET365
3.801
|
|||||
| Ligand Name: 4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand MRL871 | PDB:6T4I | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [5] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4F1 or .4F12 or .4F13 or :34F1;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.800
ALA321
3.705
LEU324
3.562
THR325
3.082
ILE328
3.468
GLN329
2.816
LEU353
3.638
LYS354
3.575
ALA357
4.073
MET358
3.531
VAL480
3.812
LEU483
3.284
GLN484
3.147
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(4-Ethyl-3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-7-Yl)-3,4-Dimethyl-N-(2,2,2-Trifluoroethyl)benzene-1-Sulfonamide | Ligand Info | |||||
| Structure Description | RORgamma in complex with agonist BIO592 and Coactivator EBI96 | PDB:5IZ0 | ||||
| Method | X-ray diffraction | Resolution | 2.63 Å | Mutation | No | [36] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6F1 or .6F12 or .6F13 or :36F1;style chemicals stick;color identity;select .A:317 or .A:319 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
4.477
ARG319
4.811
CYS320
3.454
HIS323
3.269
LEU324
3.523
ALA327
3.318
MET358
3.104
VAL361
3.142
LEU362
4.060
MET365
3.658
|
|||||
| Ligand Name: 3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate | Ligand Info | |||||
| Structure Description | Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand | PDB:4NIE | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [37] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DMX or .DMX2 or .DMX3 or :3DMX;style chemicals stick;color identity;select .A:314 or .A:489 or .A:490 or .A:491 or .A:492 or .A:493; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-{[benzyl(Propyl)amino]methyl}phenyl)-2-[4-(Ethylsulfonyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand | PDB:4NIE | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [37] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NBH or .NBH2 or .NBH3 or :3NBH;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:397 or .A:400 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.255
GLN286
3.398
LEU287
3.120
LEU292
3.783
TRP317
3.407
CYS320
3.617
ALA321
3.965
HIS323
3.626
LEU324
4.007
ALA327
4.348
MET358
4.154
VAL361
3.883
LEU362
3.725
ARG364
3.408
|
|||||
| Ligand Name: 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9b IN INVERSE AGONIST CONFORMATION | PDB:6CN5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [38] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F7M or .F7M2 or .F7M3 or :3F7M;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:364 or .A:365 or .A:367 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479 or .A:482 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.377
GLN286
3.517
LEU287
2.963
LEU292
3.977
CYS320
3.537
HIS323
3.298
LEU324
3.193
ARG364
4.563
MET365
3.467
ARG367
3.434
ALA368
3.346
TYR369
4.639
VAL376
3.241
PHE377
2.832
|
|||||
| Ligand Name: 2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide | Ligand Info | |||||
| Structure Description | RORgamma Ligand Binding Domain | PDB:6NWS | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [4] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L77 or .L772 or .L773 or :3L77;style chemicals stick;color identity;select .A:286 or .A:317 or .A:319 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:483 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
4.897
TRP317
3.550
ARG319
4.973
CYS320
3.217
ALA321
3.670
HIS323
3.063
LEU324
3.570
ALA327
4.009
MET358
4.750
VAL361
3.359
LEU362
4.664
MET365
3.449
VAL376
3.368
|
|||||
| Ligand Name: 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide | Ligand Info | |||||
| Structure Description | RORC2 LBD complexed with compound 34 | PDB:6CN6 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [38] |
| PDB Sequence |
ASLTEIEHLV
274 QSVSKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 SQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F7J or .F7J2 or .F7J3 or :3F7J;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:364 or .A:365 or .A:366 or .A:367 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479 or .A:482 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.423
GLN286
3.495
LEU287
2.932
LEU292
3.980
TRP317
4.575
CYS320
3.152
ALA321
4.963
HIS323
2.876
LEU324
3.271
ARG364
4.341
MET365
2.668
CYS366
4.712
ARG367
3.574
ALA368
3.074
TYR369
3.695
VAL376
3.040
|
|||||
| Ligand Name: 6-[(3,5-dichloropyridin-4-yl)methoxy]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indole | Ligand Info | |||||
| Structure Description | RORgamma Ligand Binding Domain | PDB:6NWU | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [4] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFSGGGEKHK514 ILHRLLQDS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L7J or .L7J2 or .L7J3 or :3L7J;style chemicals stick;color identity;select .A:317 or .A:319 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.311
ARG319
4.832
CYS320
3.495
ALA321
3.423
HIS323
3.178
LEU324
3.775
ALA327
4.384
MET358
4.230
VAL361
3.798
MET365
3.547
VAL376
3.408
|
|||||
| Ligand Name: 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol | Ligand Info | |||||
| Structure Description | Crystal structure of the orphan nuclear receptor RORgamma ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8) | PDB:4S14 | ||||
| Method | X-ray diffraction | Resolution | 3.54 Å | Mutation | No | [39] |
| PDB Sequence |
PYASLTEIEH
272 LVQSVCKSYR282 ETCQLRLEDL292 LRQRSNIFSR302 EEVTGYQRKS312 MWEMWERCAH 322 HLTEAIQYVV332 EFAKRLSGFM342 ELCQNDQIVL352 LKAGAMEVVL362 VRMCRAYNAD 372 NRTVFFEGKY382 GGMELFRALG392 CSELISSIFD402 FSHSLSALHF412 SEDEIALYTA 422 LVLINAHRPG432 LQEKRKVEQL442 QYNLELAFHH452 HLCKTHRQSI462 LAKLPPKGKL 472 RSLCSQHVER482 LQIFQHLHPI492 VVQAAFPPLY502 KELFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4D8 or .4D82 or .4D83 or :34D8;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:326 or .A:327 or .A:361 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:397 or .A:400 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
2.770
LEU287
3.283
TRP317
3.493
CYS320
3.673
ALA321
4.930
HIS323
3.663
LEU324
3.688
GLU326
4.608
ALA327
3.961
VAL361
4.080
ARG364
4.277
MET365
3.528
|
|||||
| Ligand Name: (S)-[4-Chloro-2-(Dimethylamino)-3-Phenylquinolin-6-Yl](1-Methyl-1h-Imidazol-5-Yl)(Pyridin-4-Yl)methanol | Ligand Info | |||||
| Structure Description | Structure of RORgt bound to | PDB:5UFR | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [40] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .88J or .88J2 or .88J3 or :388J;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:326 or .A:327 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:480; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.750
GLN286
3.175
LEU287
2.977
LEU292
4.537
TRP317
3.487
CYS320
2.824
HIS323
2.714
LEU324
3.355
GLU326
3.912
ALA327
3.855
VAL361
4.774
LEU362
4.350
ARG364
4.345
MET365
3.120
|
|||||
| Ligand Name: Rockogenin | Ligand Info | |||||
| Structure Description | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. | PDB:5X8Q | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [41] |
| PDB Sequence |
SLTEIEHLVQ
275 SVCKSYRETC285 QLRLEDLLRQ295 RSNIFSREEV305 TGYQRKSMWE315 MWERCAHHLT 325 EAIQYVVEFA335 KRLSGFMELC345 QNDQIVLLKA355 GAMEVVLVRM365 CRAYNADNRT 375 VFFEGKYGGM385 ELFRALGCSE395 LISSIFDFSH405 SLSALHFSED415 EIALYTALVL 425 INAHRPGLQE435 KRKVEQLQYN445 LELAFHHHLC455 KTHRQSILAK465 LPPAGKLASL 475 CSQHVERLQI485 FQHLHPIV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82R or .82R2 or .82R3 or :382R;style chemicals stick;color identity;select .A:281 or .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:476; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR281
4.628
CYS285
2.380
GLN286
3.678
LEU287
4.028
LEU292
3.937
TRP317
4.344
CYS320
3.588
HIS323
3.721
LEU324
3.741
ALA327
3.808
VAL361
3.606
ARG364
3.658
|
|||||
| Ligand Name: (S)-4-[4'-Cyclopropyl-5-(2,2-dimethyl-propyl)-[3,5']biisoxazolyl-3'-yl]-5-(2,4-dichloro-phenylcarbamoyl)-pentanoic acid | Ligand Info | |||||
| Structure Description | Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. | PDB:6IVX | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [42] |
| PDB Sequence |
SLTEIEHLVQ
275 SVCKSYRETC285 QLRLEDLLRQ295 RSNIFSREEV305 TGYQRKSMWE315 MWERCAHHLT 325 EAIQYVVEFA335 KRLSGFMELC345 QNDQIVLLKA355 GAMEVVLVRM365 CRAYNADNRT 375 VFFEGKYGGM385 ELFRALGCSE395 LISSIFDFSH405 SLSALHFSED415 EIALYTALVL 425 INAHRPGLQE435 KRKVEQLQYN445 LELAFHHHLC455 KTHRQSILAK465 LPPAGKLASL 475 CSQHVERLQI485 FQHLHPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AYO or .AYO2 or .AYO3 or :3AYO;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:326 or .A:327 or .A:361 or .A:365 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:476; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.668
LEU287
4.398
TRP317
4.699
CYS320
3.021
ALA321
4.894
HIS323
3.474
LEU324
3.896
GLU326
4.007
ALA327
3.369
VAL361
3.883
MET365
3.360
ALA368
3.533
|
|||||
| Ligand Name: 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide | Ligand Info | |||||
| Structure Description | Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. | PDB:6A22 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [43] |
| PDB Sequence |
PYASLTEIEH
272 LVQSVCKSYR282 ETCQLRLEDL292 LRQRSNIFSR302 EEVTGYQRKS312 MWEMWERCAH 322 HLTEAIQYVV332 EFAKRLSGFM342 ELCQNDQIVL352 LKAGAMEVVL362 VRMCRAYNAD 372 NRTVFFEGKY382 GGMELFRALG392 CSELISSIFD402 FSHSLSALHF412 SEDEIALYTA 422 LVLINAHRPG432 LQEKRKVEQL442 QYNLELAFHH452 HLCKTHRQSI462 LAKLPPAGKL 472 ASLCSQHVER482 LQIFQHLHPI492 V
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9P6 or .9P62 or .9P63 or :39P6;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:326 or .A:362 or .A:364 or .A:365 or .A:366 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:404 or .A:476; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.912
LEU287
3.795
LEU292
4.137
TRP317
3.405
CYS320
3.080
ALA321
4.941
HIS323
3.144
LEU324
3.782
GLU326
4.946
LEU362
4.234
ARG364
3.937
MET365
3.663
CYS366
4.260
ALA368
4.310
|
|||||
| Ligand Name: 3-[5-(2-Cyclohexylethyl)-4-Ethyl-1,2,4-Triazol-3-Yl]-N-Naphthalen-1-Yl-Propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g | PDB:5AYG | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [44] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4LQ or .4LQ2 or .4LQ3 or :34LQ;style chemicals stick;color identity;select .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:365 or .A:366 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU287
3.946
TRP317
4.399
CYS320
3.713
HIS323
3.514
LEU324
3.488
ALA327
3.802
VAL361
4.161
MET365
3.209
CYS366
4.882
ALA368
3.554
TYR369
4.486
|
|||||
| Ligand Name: (S)-{4-Chloro-2-Methoxy-3-[4-(Methylsulfonyl)phenyl]quinolin-6-Yl}(1-Methyl-1h-Imidazol-5-Yl)[6-(Trifluoromethyl)pyridin-3-Yl]methanol | Ligand Info | |||||
| Structure Description | Structure of RORgt bound to | PDB:5UFO | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [40] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87J or .87J2 or .87J3 or :387J;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.418
GLN286
2.821
LEU287
3.314
LEU292
3.935
TRP317
3.433
CYS320
3.453
HIS323
2.792
LEU324
3.801
ALA327
3.790
ARG364
2.821
MET365
2.682
ARG367
3.214
ALA368
3.699
VAL376
2.626
PHE377
2.762
|
|||||
| Ligand Name: (R)-(4-Chloro-2-Methoxy-3-{[4-(1h-Pyrazol-1-Yl)phenyl]methyl}quinolin-6-Yl)(4-Chlorophenyl)(1-Methyl-1h-Imidazol-5-Yl)methanol | Ligand Info | |||||
| Structure Description | Structure of RORgt bound to | PDB:5UHI | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [40] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8A4 or .8A42 or .8A43 or :38A4;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:326 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:396 or .A:397 or .A:400 or .A:401 or .A:475 or .A:476 or .A:480; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.110
GLN286
3.314
LEU287
3.514
TRP317
4.812
CYS320
4.083
HIS323
3.007
LEU324
3.396
GLU326
3.806
ALA327
4.088
MET358
3.626
VAL361
4.612
LEU362
4.034
ARG364
3.810
MET365
3.433
|
|||||
| Ligand Name: Vimirogant | Ligand Info | |||||
| Structure Description | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | PDB:5NTW | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [7] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LSKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .98N or .98N2 or .98N3 or :398N;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:478 or .A:479 or .A:482 or .A:483 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.171
GLN286
3.144
LEU287
3.076
LEU292
3.713
TRP317
2.920
CYS320
3.692
HIS323
3.595
LEU324
4.778
ALA327
4.497
MET358
4.825
VAL361
4.240
LEU362
4.779
ARG364
3.452
MET365
3.609
ARG367
3.070
ALA368
3.511
|
|||||
| Ligand Name: (S)-N-(5-chloro-6-(1-phenylethoxy)pyridin-3-yl)-2-(4-(ethylsulfonyl)phenyl)acetamide | Ligand Info | |||||
| Structure Description | RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A | PDB:6G07 | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [45] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LSKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EEZ or .EEZ2 or .EEZ3 or :3EEZ;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:397 or .A:400 or .A:401 or .A:404; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.076
GLN286
3.247
LEU287
3.040
LEU292
3.834
CYS320
3.635
HIS323
3.639
LEU324
4.565
ALA327
4.460
VAL361
4.301
LEU362
3.879
ARG364
3.450
MET365
3.397
|
|||||
| Ligand Name: N-(3-chloro-4-ethoxyphenyl)acetamide | Ligand Info | |||||
| Structure Description | RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A | PDB:6FZU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [45] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LSKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EE8 or .EE82 or .EE83 or :3EE8;style chemicals stick;color identity;select .A:286 or .A:287 or .A:320 or .A:323 or .A:324 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[4-(3-Chlorophenyl)-5-(2-chlorobenzoyl)thiazole-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | PDB:5NU1 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [7] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LSKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8YB or .8YB2 or .8YB3 or :38YB;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.116
GLN286
3.232
LEU287
3.112
LEU292
3.885
CYS320
3.303
HIS323
3.345
LEU324
3.483
ALA327
4.710
MET358
4.160
VAL361
4.077
LEU362
4.425
ARG364
3.434
MET365
3.584
ARG367
3.077
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide | Ligand Info | |||||
| Structure Description | RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A | PDB:6G05 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [45] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LSKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EF5 or .EF52 or .EF53 or :3EF5;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.067
GLN286
3.166
LEU287
2.971
LEU292
3.766
CYS320
3.199
HIS323
3.557
LEU324
3.665
ALA327
4.351
MET358
3.774
VAL361
4.235
LEU362
4.102
ARG364
3.397
MET365
3.664
|
|||||
| Ligand Name: Ganoderone A | Ligand Info | |||||
| Structure Description | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | PDB:5NTN | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [7] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LSKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .98H or .98H2 or .98H3 or :398H;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:397 or .A:400 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.476
LEU287
3.767
LEU292
4.246
TRP317
3.623
CYS320
3.816
ALA321
4.091
HIS323
3.261
LEU324
3.632
ALA327
4.656
VAL361
4.022
ARG364
4.656
MET365
3.891
|
|||||
| Ligand Name: Cholesterol sulfate | Ligand Info | |||||
| Structure Description | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | PDB:5NTI | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [7] |
| PDB Sequence |
YASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LSKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C3S or .C3S2 or .C3S3 or :3C3S;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:330 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR284
4.479
CYS285
3.582
GLN286
2.860
LEU287
3.019
TRP317
3.541
CYS320
3.632
ALA321
4.325
HIS323
3.393
LEU324
4.047
ALA327
3.773
TYR330
4.867
MET358
4.939
VAL361
4.182
ARG364
3.379
|
|||||
| Ligand Name: N-(2-Methylpropyl)-N-({5-[4-(Methylsulfonyl)phenyl]thiophen-2-Yl}methyl)-1-Phenylmethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist | PDB:4QM0 | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [46] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39K or .39K2 or .39K3 or :339K;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.601
GLN286
3.365
LEU287
3.323
LEU292
3.755
TRP317
3.743
CYS320
3.260
HIS323
3.758
LEU324
3.300
ALA327
4.085
ARG364
3.698
MET365
3.513
ARG367
3.544
ALA368
3.812
VAL376
3.620
|
|||||
| Ligand Name: 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide | Ligand Info | |||||
| Structure Description | ROR gamma in complex with SCR2 and compound 3 | PDB:7KCO | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [47] |
| PDB Sequence |
SLAPYASLTE
269 IEHLVQSVCK279 SYRETCQLRL289 EDLLRQRSNI299 FSREEVTGYQ309 RKSMWEMWER 319 CAHHLTEAIQ329 YVVEFAKRLS339 GFMELCQNDQ349 IVLLKAGAME359 VVLVRMCRAY 369 NADNRTVFFE379 GKYGGMELFR389 ALGCSELISS399 IFDFSHSLSA409 LHFSEDEIAL 419 YTALVLINAH429 RPGLQEKRKV439 EQLQYNLELA449 FHHHLCKTHR459 QSILAKLPPK 469 GKLRSLCSQH479 VERLQIFQHL489 HPIVVQAAFP499 PLYKELFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WB7 or .WB72 or .WB73 or :3WB7;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:358 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
2.984
GLN286
3.294
LEU287
3.084
LEU292
3.826
TRP317
3.489
CYS320
3.751
ALA321
4.013
HIS323
3.568
LEU324
3.672
MET358
4.034
LEU362
4.261
ARG364
3.516
MET365
3.217
ARG367
3.115
|
|||||
| Ligand Name: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216 | PDB:7NP5 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [48] |
| PDB Sequence |
SLTEIEHLVQ
275 SVCKSYRETC285 QLRLEDLLRQ295 RSNIFSREEV305 TGYQRKSMWE315 MWERCAHHLT 325 EAIQYVVEFA335 KRLSGFMELC345 QNDQIVLLKA355 GAMEVVLVRM365 CRAYNADNRT 375 VFFEGKYGGM385 ELFRALGCSE395 LISSIFDFSH405 SLSALHFSED415 EIALYTALVL 425 INAHRPGLQE435 KRKVEQLQYN445 LELAFHHHLH455 KTHRQSILAK465 LPPKGKLRSL 475 CSQHVERLQI485 FQHLHPIVVQ495 AAFPPLYKEL505 FS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UKB or .UKB2 or .UKB3 or :3UKB;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.667
ALA321
3.758
LEU324
3.543
THR325
3.043
ILE328
3.794
GLN329
2.790
LEU353
3.213
LYS354
3.066
ALA355
4.865
ALA357
3.733
MET358
3.584
VAL480
3.842
LEU483
3.503
|
|||||
| Ligand Name: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 | PDB:7NP6 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [48] |
| PDB Sequence |
SLTEIEHLVQ
275 SVCKSYRETC285 QLRLEDLLRQ295 RSNIFSREEV305 TGYQRKSMWE315 MWERCAHHLT 325 EAIQYVVEFA335 KRLSGFMELC345 QNDQIVLLKA355 GAMEVVLVRM365 CRAYNADNRT 375 VFFEGKYGGM385 ELFRALGCSE395 LISSIFDFSH405 SLSALHFSED415 EIALYTALVL 425 INAHRPGLQE435 KRKVEQLQYN445 LELAFHHHLH455 KTHRQSILAK465 LPPKGKLRSL 475 CSQHVERLQI485 FQHLHPIVVQ495 AAFPPLYKEL505 FS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UK8 or .UK82 or .UK83 or :3UK8;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.632
ALA321
3.661
LEU324
3.468
THR325
3.379
ILE328
3.713
GLN329
2.732
LEU353
3.042
LYS354
3.146
ALA355
4.887
ALA357
3.704
MET358
3.639
VAL480
3.883
LEU483
3.538
|
|||||
| Ligand Name: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 | PDB:7NEC | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [48] |
| PDB Sequence |
SLTEIEHLVQ
275 SVCKSYRETC285 QLRLEDLLRQ295 RSNIFSREEV305 TGYQRKSMWE315 MWERCAHHLT 325 EAIQYVVEFA335 KRLSGFMELC345 QNDQIVLLKA355 GAMEVVLVRM365 CRAYNADNRT 375 VFFEGKYGGM385 ELFRALGCSE395 LISSIFDFSH405 SLSALHFSED415 EIALYTALVL 425 INAHRPGLQE435 KRKVEQLQYN445 LELAFHHHLH455 KTHRQSILAK465 LPPKGKLRSL 475 CSQHVERLQI485 FQHLHPIVVQ495 AAFPPLYKEL505 FS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U95 or .U952 or .U953 or :3U95;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.610
ALA321
3.742
LEU324
3.624
THR325
3.543
ILE328
3.753
GLN329
2.753
LEU353
3.327
LYS354
3.501
ALA357
3.926
MET358
3.531
VAL480
3.917
LEU483
3.702
GLN484
3.251
|
|||||
| Ligand Name: (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist | PDB:6SLZ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [49] |
| PDB Sequence |
EIEHLVQSVC
278 KSYRETCQLR288 LEDLLRQRSN298 IFSREEVTGY308 QRKSMWEMWE318 RCAHHLTEAI 328 QYVVEFAKRL338 SGFMELCQND348 QIVLLKAGAM358 EVVLVRMCRA368 YNADNRTVFF 378 EGKYGGMELF388 RALGCSELIS398 SIFDFSHSLS408 ALHFSEDEIA418 LYTALVLINA 428 HRPGLQEKRK438 VEQLQYNLEL448 AFHHHLCKTH458 RQSILAKLPP468 GKLRSLCSQH 479 VERLQIFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LK8 or .LK82 or .LK83 or :3LK8;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:326 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:476 or .A:479 or .A:480 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.432
LEU287
4.149
TRP317
3.571
CYS320
3.590
HIS323
3.542
LEU324
3.438
GLU326
4.116
ALA327
3.634
MET358
4.220
VAL361
3.868
LEU362
3.604
MET365
3.760
VAL376
3.977
|
|||||
| Ligand Name: (3s)-3-(2h-1,3-Benzodioxol-5-Yl)-1-[(3r,5s)-3,5-Dimethylpiperidin-1-Yl]-3-(2-Hydroxy-4,6-Dimethoxyphenyl)propan-1-One | Ligand Info | |||||
| Structure Description | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 | PDB:5K3N | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [50] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6Q6 or .6Q62 or .6Q63 or :36Q6;style chemicals stick;color identity;select .A:286 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:397 or .A:400 or .A:404 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0655870 | PDB:5K74 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [51] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6QW or .6QW2 or .6QW3 or :36QW;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.469
GLN286
3.461
LEU287
3.039
LEU292
4.192
TRP317
3.858
CYS320
3.349
HIS323
4.063
LEU324
3.218
ALA327
3.957
VAL361
4.100
ARG364
3.751
MET365
3.770
ARG367
2.883
ALA368
4.058
|
|||||
| Ligand Name: 2-Chloranyl-6-Fluoranyl-~{n}-[(2~{r})-4-(4-Fluorophenyl)sulfonyl-2-(Hydroxymethyl)-2,3-Dihydro-1,4-Benzoxazin-6-Yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0654919 | PDB:5K6E | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [52] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6QP or .6QP2 or .6QP3 or :36QP;style chemicals stick;color identity;select .A:286 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:361 or .A:362 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.554
TRP317
3.702
CYS320
3.266
ALA321
3.466
HIS323
3.237
LEU324
3.924
ALA327
3.951
VAL361
3.406
LEU362
4.390
ARG364
4.871
MET365
3.428
ALA368
4.770
|
|||||
| Ligand Name: Ursonic acid | Ligand Info | |||||
| Structure Description | RORgammat LBD complexed with Ursonic Acid and SRC2.2 | PDB:6J3N | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [53] |
| PDB Sequence |
PASLTEIEHL
273 VQSVCKSYRE283 TCQLRLEDLL293 RQRSNIFSRE303 EVTGYQRKSM313 WEMWERCAHH 323 LTEAIQYVVE333 FAKRLSGFME343 LCQNDQIVLL353 KAGAMEVVLV363 RMCRAYNADN 373 RTVFFEGKYG383 GMELFRALGC393 SELISSIFDF403 SHSLSALHFS413 EDEIALYTAL 423 VLINAHRPGL433 QEKRKVEQLQ443 YNLELAFHHH453 LCKTHRQSIL463 AKLPPKGKLR 473 SLCSQHVERL483 QIFQHLHPIV493 VQAAFPPLYK503 ELFSTE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B8F or .B8F2 or .B8F3 or :3B8F;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.679
LEU287
3.920
LEU292
4.651
CYS320
3.789
HIS323
3.752
LEU324
4.065
ALA327
4.012
MET358
4.975
VAL361
4.166
LEU362
4.985
ARG364
3.733
|
|||||
| Ligand Name: (5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide | Ligand Info | |||||
| Structure Description | Structure of RORgt in complex with a novel agonist. | PDB:6E3G | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [54] |
| PDB Sequence |
PYASLTEIEH
272 LVQSVCKSYR282 ETCQLRLEDL292 LRQRSNIFSR302 EEVTGYQRKS312 MWEMWERCAH 322 HLTEAIQYVV332 EFAKRLSGFM342 ELCQNDQIVL352 LKAGAMEVVL362 VRMCRAYNAD 372 NRTVFFEGKY382 GGMELFRALG392 CSELISSIFD402 FSHSLSALHF412 SEDEIALYTA 422 LVLINAHRPG432 LQEKRKVEQL442 QYNLELAFHH452 HLCKTHRQSI462 LAKLPPKGKL 472 RSLCSQHVER482 LQIFQHLHPI492 VVQAAFPPLY502 KELFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HOJ or .HOJ2 or .HOJ3 or :3HOJ;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.348
LEU287
3.804
TRP317
3.692
CYS320
3.566
ALA321
4.950
HIS323
3.176
LEU324
3.493
ALA327
4.186
MET358
3.716
VAL361
3.322
LEU362
4.776
ARG364
3.809
MET365
3.582
|
|||||
| Ligand Name: N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | RORgamma (263-509) complexed with SRC2 and Compound 6 | PDB:5YP6 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [55] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4CX or .4CX2 or .4CX3 or :34CX;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.164
GLN286
3.256
LEU287
3.160
LEU292
3.648
TRP317
3.290
CYS320
3.584
HIS323
3.608
LEU324
3.773
ALA327
4.511
MET358
3.178
VAL361
4.278
LEU362
4.910
ARG364
3.396
MET365
3.509
ARG367
2.959
|
|||||
| Ligand Name: 4-[3-[2-Chloranyl-6-(Trifluoromethyl)phenoxy]-5-(Dimethylcarbamoyl)indazol-1-Yl]benzoic Acid | Ligand Info | |||||
| Structure Description | Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists | PDB:5LWP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [56] |
| PDB Sequence |
HMASLTEIEH
272 LVQSVCKSYR282 ETCQLRLEDL292 LRQRSNIFSR302 EEVTGYQRKS312 MWEMWERCAH 322 HLTEAIQYVV332 EFAKRLSGFM342 ELCQNDQIVL352 LKAGAMEVVL362 VRMCRAYNAD 372 NRTVFFEGKY382 GGMELFRALG392 CSELISSIFD402 FSHSLSALHF412 SEDEIALYTA 422 LVLINAHRPG432 LQEKRKVEQL442 QYNLELAFHH452 HLCKTHRQSI462 LAKLPPKGKL 472 RSLCSQHVER482 LQIFQHLHPI492 VVQAAFPPLY502 KELF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .79U or .79U2 or .79U3 or :379U;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:359 or .A:476 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.641
ALA321
4.128
LEU324
3.682
THR325
3.344
ILE328
3.534
GLN329
2.905
LEU353
3.513
LYS354
2.892
ALA355
4.051
GLY356
4.139
ALA357
3.600
MET358
2.886
GLU359
4.469
CYS476
3.851
VAL480
3.814
|
|||||
| Ligand Name: N-[4-(2,5-Dichlorophenyl)-5-Phenyl-1,3-Thiazol-2-Yl]-2-[4-(Ethylsulfonyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | RORgamma (263-509) complexed with GSK2435341A and SRC2 | PDB:4XT9 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [57] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43V or .43V2 or .43V3 or :343V;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.183
GLN286
3.343
LEU287
3.247
LEU292
3.624
CYS320
3.445
ALA321
4.758
HIS323
3.594
LEU324
3.726
ALA327
4.582
MET358
4.141
VAL361
4.256
ARG364
3.491
MET365
3.731
ARG367
2.929
|
|||||
| Ligand Name: 20-Hydroxycholesterol | Ligand Info | |||||
| Structure Description | Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand | PDB:3KYT | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [6] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HC2 or .HC22 or .HC23 or :3HC2;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.591
GLN286
2.845
LEU287
4.579
TRP317
3.461
CYS320
3.988
ALA321
4.275
HIS323
3.831
LEU324
3.839
ALA327
3.958
MET358
4.592
VAL361
4.029
ARG364
3.954
MET365
3.201
|
|||||
| Ligand Name: 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of RORgamma complexed with SRC2 and compound 5d | PDB:5YP5 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [55] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4CZ or .4CZ2 or .4CZ3 or :34CZ;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.172
GLN286
3.329
LEU287
3.227
LEU292
3.654
TRP317
4.000
CYS320
3.393
HIS323
3.613
LEU324
3.443
ALA327
4.492
MET358
3.509
VAL361
4.522
LEU362
4.114
ARG364
3.263
MET365
3.167
|
|||||
| Ligand Name: (3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol | Ligand Info | |||||
| Structure Description | RORgamma LBD complexed with Panaxatriol and SRC2.2 | PDB:7E3M | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [58] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494 QAAFPPLYKE504 LFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HVL or .HVL2 or .HVL3 or :3HVL;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:479 or .A:502; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.154
LEU287
3.473
TRP317
3.850
CYS320
3.646
ALA321
3.946
HIS323
3.900
LEU324
3.489
ALA327
4.048
MET358
4.848
VAL361
3.779
MET365
3.441
ALA368
3.750
|
|||||
| Ligand Name: (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol | Ligand Info | |||||
| Structure Description | Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt | PDB:6NAD | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [59] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KHY or .KHY2 or .KHY3 or :3KHY;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:480; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.661
GLN286
2.642
LEU287
2.864
LEU292
3.924
TRP317
3.602
CYS320
2.875
HIS323
2.610
LEU324
3.432
ALA327
3.364
MET358
3.361
VAL361
3.283
LEU362
3.876
ARG364
3.074
MET365
3.101
|
|||||
| Ligand Name: 20-Hydroxycholesterol | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand FM26 | PDB:6T4T | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [5] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HCD or .HCD2 or .HCD3 or :3HCD;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.295
GLN286
2.739
LEU287
3.952
TRP317
4.318
CYS320
3.737
HIS323
3.721
LEU324
4.123
ALA327
4.159
VAL361
3.810
ARG364
3.919
MET365
3.790
ALA368
4.090
VAL376
4.119
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1s)-4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-1-Methylcyclohex-3-Ene-1-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Identification of a Novel Allosteric Binding Site for RORgt Inhibitors | PDB:5C4T | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [60] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4Y6 or .4Y62 or .4Y63 or :34Y6;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:332 or .A:353 or .A:354 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.732
ALA321
3.823
LEU324
3.559
THR325
3.429
ILE328
3.564
GLN329
3.050
VAL332
4.355
LEU353
3.653
LYS354
3.700
ALA357
4.035
MET358
3.493
VAL480
3.745
LEU483
3.282
|
|||||
| Ligand Name: 4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Pyrazolo[4,3-B]pyridin-3-Yl}-5-Fluoro-2-Hydroxybenzoic Acid | Ligand Info | |||||
| Structure Description | Identification of a Novel Allosteric Binding Site for RORgt Inhibitors | PDB:5C4U | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [60] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4Y7 or .4Y72 or .4Y73 or :34Y7;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.590
ALA321
3.816
LEU324
3.602
THR325
3.212
ILE328
3.401
GLN329
2.782
LEU353
3.649
LYS354
3.625
ALA357
4.082
MET358
3.633
VAL480
3.701
LEU483
3.393
GLN484
3.218
|
|||||
| Ligand Name: 4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid | Ligand Info | |||||
| Structure Description | Identification of a Novel Allosteric Binding Site for RORgt Inhibitors | PDB:5C4S | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [60] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4Y5 or .4Y52 or .4Y53 or :34Y5;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.817
ALA321
3.736
LEU324
3.609
THR325
3.202
ILE328
3.411
GLN329
2.706
LEU353
3.620
LYS354
3.690
ALA357
3.968
MET358
3.570
VAL480
3.683
LEU483
3.357
GLN484
3.138
|
|||||
| Ligand Name: (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Retinoic acid receptor-related orphan receptor (ROR) gamma in complex with allosteric compound 28 | PDB:6UCG | ||||
| Method | X-ray diffraction | Resolution | 2.87 Å | Mutation | No | [61] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q3Y or .Q3Y2 or .Q3Y3 or :3Q3Y;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.836
ALA321
3.885
LEU324
3.559
THR325
3.545
ILE328
3.399
GLN329
2.669
LEU353
3.600
LYS354
3.418
ALA357
3.974
MET358
3.380
VAL480
3.635
LEU483
3.249
GLN484
3.810
|
|||||
| Ligand Name: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156 | PDB:7NPC | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [48] |
| PDB Sequence |
TEIEHLVQSV
277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW317 ERCAHHLTEA 327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR367 AYNADNRTVF 377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI417 ALYTALVLIN 427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLHKT457 HRQSILAKLP467 PKGKLRSLCS 477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ULT or .ULT2 or .ULT3 or :3ULT;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.666
ALA321
3.735
LEU324
3.551
THR325
3.421
ILE328
3.821
GLN329
2.863
LEU353
3.298
LYS354
3.038
ALA355
4.906
ALA357
3.789
MET358
3.589
VAL480
3.787
LEU483
3.514
|
|||||
| Ligand Name: 4-[1-[2,6-Bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand Glenmark | PDB:6T4W | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [5] |
| PDB Sequence |
TEIEHLVQSV
277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW317 ERCAHHLTEA 327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR367 AYNADNRTVF 377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI417 ALYTALVLIN 427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLHKT457 HRQSILAKLP467 PKGKLRSLCS 477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MJE or .MJE2 or .MJE3 or :3MJE;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.679
ALA321
3.908
LEU324
3.501
THR325
3.414
ILE328
3.619
GLN329
2.757
LEU353
3.548
LYS354
3.118
ALA355
4.913
ALA357
4.153
MET358
3.572
VAL480
3.955
LEU483
3.391
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (S)-N-(5-Chloro-3-((4-(Cyclopentanecarbonyl)-3-Methylpiperazin-1-Yl)methyl)-2-Methylphenyl)-2-Methylpyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | PDB:5NTP | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
PYASLTEIEH
272 LVQSVCKSYR282 ETCQLRLEDL292 LRQRSNIFSR302 EEVTGYQRKS312 MWEMWERCAH 322 HLTEAIQYVV332 EFAKRLSGFM342 ELCQNDQIVL352 LKAGAMEVVL362 VRMCRAYNAD 372 NRTVFFEGKY382 GGMELFRALG392 CSELISSIFD402 FSHSLSALHF412 SEDEIALYTA 422 LVLINAHRPG432 LQEKRKVEQL442 QYNLELAFHH452 HLSKTHRQSI462 LAKLPPKGKL 472 RSLCSQHVER482 LQIFQHLHPI492
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .98E or .98E2 or .98E3 or :398E;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:364 or .A:365 or .A:366 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479 or .A:482 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
4.106
LEU287
3.640
LEU292
4.959
TRP317
4.177
CYS320
3.570
HIS323
3.440
LEU324
3.473
ARG364
4.950
MET365
3.517
CYS366
4.598
ALA368
3.449
TYR369
3.981
VAL376
3.381
PHE377
2.861
|
|||||
| Ligand Name: 1-[2,6-Bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole | Ligand Info | |||||
| Structure Description | RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors | PDB:6Q7A | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 SKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HKZ or .HKZ2 or .HKZ3 or :3HKZ;style chemicals stick;color identity;select .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.380
CYS320
3.523
ALA321
4.883
HIS323
3.597
LEU324
3.439
MET358
4.512
VAL361
3.655
LEU362
3.623
MET365
3.939
VAL376
3.671
PHE377
4.482
PHE378
3.619
|
|||||
| Ligand Name: 1-[2,4-Bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors | PDB:6Q7H | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLSK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HL8 or .HL82 or .HL83 or :3HL8;style chemicals stick;color identity;select .A:286 or .A:317 or .A:320 or .A:323 or .A:324 or .A:325 or .A:327 or .A:328 or .A:329 or .A:332 or .A:350 or .A:353 or .A:354 or .A:357 or .A:358 or .A:361 or .A:362 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
4.450
TRP317
4.739
CYS320
3.609
HIS323
3.844
LEU324
3.533
THR325
3.757
ALA327
4.345
ILE328
3.439
GLN329
3.233
VAL332
3.471
ILE350
3.847
LEU353
3.559
LYS354
3.820
ALA357
3.638
MET358
3.404
VAL361
3.837
|
|||||
| Ligand Name: propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate | Ligand Info | |||||
| Structure Description | RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors | PDB:6Q6O | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 SKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HKE or .HKE2 or .HKE3 or :3HKE;style chemicals stick;color identity;select .A:317 or .A:320 or .A:323 or .A:324 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.733
CYS320
3.426
HIS323
3.577
LEU324
3.355
MET358
4.392
VAL361
3.665
LEU362
3.870
MET365
3.831
VAL376
3.919
PHE377
4.880
PHE378
3.601
|
|||||
| Ligand Name: ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate | Ligand Info | |||||
| Structure Description | RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors | PDB:6Q6M | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [2] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 SKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HJW or .HJW2 or .HJW3 or :3HJW;style chemicals stick;color identity;select .A:317 or .A:320 or .A:323 or .A:324 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483 or .A:486; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
4.639
CYS320
3.433
HIS323
3.621
LEU324
3.395
MET358
4.894
VAL361
3.576
LEU362
3.629
MET365
3.989
VAL376
3.803
PHE377
4.680
PHE378
3.571
|
|||||
| Ligand Name: 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide | Ligand Info | |||||
| Structure Description | Ligand complex of RORgt LBD | PDB:5ZA1 | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [8] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPIVV494
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9A0 or .9A02 or .9A03 or :39A0;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
3.113
GLN286
3.454
LEU287
3.155
LEU292
3.889
CYS320
3.545
HIS323
3.390
LEU324
3.455
ALA327
4.382
MET358
3.371
VAL361
3.938
LEU362
3.635
ARG364
3.585
MET365
3.510
|
|||||
| Ligand Name: 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide | Ligand Info | |||||
| Structure Description | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt | PDB:6VSW | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [62] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RG7 or .RG72 or .RG73 or :3RG7;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:326 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
2.582
LEU287
2.978
LEU292
4.892
TRP317
2.785
CYS320
2.711
ALA321
4.258
HIS323
3.202
LEU324
3.315
GLU326
4.939
ALA327
3.781
MET358
4.410
VAL361
3.378
LEU362
4.236
MET365
3.316
ALA368
4.421
|
|||||
| Ligand Name: ROR|At Inverse agonist 8 | Ligand Info | |||||
| Structure Description | Synthesis and biological evaluation of new triazolo and imidazolopyridine RORgt inverse agonists | PDB:5M96 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [63] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 SKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q6Y or .Q6Y2 or .Q6Y3 or :3Q6Y;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:325 or .A:328 or .A:329 or .A:332 or .A:333 or .A:336 or .A:353 or .A:354 or .A:357 or .A:358 or .A:364 or .A:365 or .A:366 or .A:368 or .A:369 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:479 or .A:480 or .A:482 or .A:483 or .A:484 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.973
LEU287
3.869
LEU292
4.530
TRP317
4.022
CYS320
3.693
HIS323
3.279
LEU324
3.491
THR325
3.464
ILE328
3.546
GLN329
3.144
VAL332
4.011
GLU333
3.567
LYS336
3.746
LEU353
3.917
LYS354
3.406
ALA357
3.900
MET358
3.368
ARG364
4.884
MET365
3.421
CYS366
4.720
|
|||||
| Ligand Name: [(3~{s},8~{s},9~{s},10~{r},13~{r},14~{s},17~{r})-10,13-Dimethyl-17-[(2~{r})-5-[[4-(2-Morpholin-4-Ylethoxy)phenyl]methylamino]-5-Oxidanylidene-Pentan-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1~{h}-Cyclopenta[a]phenanthren-3-Yl] Hydrogen Sulfate | Ligand Info | |||||
| Structure Description | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | PDB:5NTK | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [7] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 SKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99N or .99N2 or .99N3 or :399N;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:313 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:330 or .A:358 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:392 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:477 or .A:479 or .A:480; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR284
4.250
CYS285
3.643
GLN286
2.950
LEU287
2.996
MET313
3.592
TRP317
3.345
CYS320
4.122
HIS323
3.905
LEU324
3.783
ALA327
4.044
TYR330
4.947
MET358
4.077
VAL361
4.157
ARG364
3.661
MET365
3.769
ARG367
2.781
|
|||||
| Ligand Name: N-(5-Ethyl-3,3-Dimethyl-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzoxazepin-8-Yl)-3,4-Dimethyl-N-(2,2,2-Trifluoroethyl)benzene-1-Sulfonamide | Ligand Info | |||||
| Structure Description | RORgamma in complex with inverse agonist BIO399. | PDB:5IXK | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [36] |
| PDB Sequence |
EIEHLVQSVC
278 KSYRETCQLR288 LEDLLRQRSN298 IFSREEVTGY308 QRKSMWEMWE318 RCAHHLTEAI 328 QYVVEFAKRL338 SGFMELCQND348 QIVLLKAGAM358 EVVLVRMCRA368 YNADNRTVFF 378 EGKYGGMELF388 RALGCSELIS398 SIFDFSHSLS408 ALHFSEDEIA418 LYTALVLINA 428 HRPGLQEKRK438 VEQLQYNLEL448 AFHHHLCKTH458 RQSILAKLPP468 KGKLRSLCSQ 478 HVERLQIFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6EW or .6EW2 or .6EW3 or :36EW;style chemicals stick;color identity;select .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:475 or .A:476 or .A:480; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP317
3.906
CYS320
3.380
HIS323
3.051
LEU324
3.022
ALA327
3.095
MET358
4.954
VAL361
3.176
LEU362
4.047
MET365
2.799
VAL376
4.057
PHE377
4.634
|
|||||
| Ligand Name: (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide | Ligand Info | |||||
| Structure Description | Structure of RORgt in complex with a novel inverse agonist 2 | PDB:6B31 | ||||
| Method | X-ray diffraction | Resolution | 3.18 Å | Mutation | No | [64] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLHPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CFJ or .CFJ2 or .CFJ3 or :3CFJ;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:397 or .A:400 or .A:401 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
4.074
LEU287
3.846
LEU292
4.661
CYS320
3.689
HIS323
3.563
LEU324
4.071
ALA327
3.991
MET358
4.677
VAL361
3.351
LEU362
4.000
MET365
3.352
|
|||||
| Ligand Name: trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Identification and biological evaluation of thiazole-based inverse agonists of RORgt | PDB:6CVH | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [65] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQHLPA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FJG or .FJG2 or .FJG3 or :3FJG;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:326 or .A:327 or .A:358 or .A:359 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:476 or .A:479 or .A:482 or .A:483; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
2.907
LEU287
3.203
TRP317
3.364
CYS320
3.215
HIS323
3.136
LEU324
3.299
GLU326
4.115
ALA327
3.076
MET358
2.714
GLU359
4.904
VAL361
2.731
LEU362
2.847
MET365
3.200
VAL376
4.116
PHE377
2.770
|
|||||
| Ligand Name: N-{4-[3-(Acetylamino)-1-(Propan-2-Yl)-1h-Pyrazol-5-Yl]-2-[(1r,5s)-3-Azabicyclo[3.1.0]hex-3-Yl]phenyl}-2-Chloro-6-Fluoro-N-Methylbenzamide | Ligand Info | |||||
| Structure Description | RORgamma in complex with inverse agonist 4j. | PDB:4ZOM | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [66] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVERLQ484 IFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4Q3 or .4Q32 or .4Q33 or :34Q3;style chemicals stick;color identity;select .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:361 or .A:365 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479 or .A:482 or .A:484; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU287
4.768
TRP317
3.413
CYS320
3.228
ALA321
4.914
HIS323
3.547
LEU324
3.743
ALA327
3.173
VAL361
3.898
MET365
3.557
VAL376
4.107
PHE377
3.935
PHE378
3.321
|
|||||
| Ligand Name: 4-Chloro-3-[1-(2-Chloro-6-Fluorobenzoyl)-1,2,3,4-Tetrahydroquinolin-6-Yl]-N-Methylbenzamide | Ligand Info | |||||
| Structure Description | RORgamma in complex with inverse agonist 16 | PDB:4ZJW | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [67] |
| PDB Sequence |
TEIEHLVQSV
277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW317 ERCAHHLTEA 327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR367 AYNADNRTVF 377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI417 ALYTALVLIN 427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP467 PKGKLRSLCS 477 QHVERLQIF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4P1 or .4P12 or .4P13 or :34P1;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:475 or .A:480; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.466
LEU287
4.574
TRP317
4.505
CYS320
4.219
HIS323
3.718
LEU324
4.037
ALA327
3.831
MET358
4.994
VAL361
3.939
LEU362
4.120
MET365
3.865
VAL376
4.267
|
|||||
| Ligand Name: 6-Chloro-4'-[(2-Chloro-6-Fluorobenzoyl)(Methyl)amino]-3'-(2,2,2-Trifluoroethoxy)biphenyl-3-Carboxamide | Ligand Info | |||||
| Structure Description | RORgamma in complex with inverse agonist 48 | PDB:4ZJR | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [67] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4P3 or .4P32 or .4P33 or :34P3;style chemicals stick;color identity;select .A:286 or .A:287 or .A:317 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:361 or .A:365 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
4.064
LEU287
3.880
TRP317
3.450
CYS320
3.131
ALA321
4.674
HIS323
3.392
LEU324
3.551
ALA327
3.748
VAL361
4.336
MET365
3.868
VAL376
3.905
PHE377
3.797
|
|||||
| Ligand Name: 1-Methyl-~{n}-(1-Thiophen-2-Ylcarbonyl-3,4-Dihydro-2~{h}-Quinolin-6-Yl)-~{n}-[2,2,2-Tris(Fluoranyl)ethyl]indole-4-Sulfonamide | Ligand Info | |||||
| Structure Description | RORy in complex with inverse agonist 3. | PDB:5ETH | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [68] |
| PDB Sequence |
EIEHLVQSVC
278 KSYRETCQLR288 LEDLLRQRSN298 IFSREEVTGY308 QRKSMWEMWE318 RCAHHLTEAI 328 QYVVEFAKRL338 SGFMELCQND348 QIVLLKAGAM358 EVVLVRMCRA368 YNADNRTVFF 378 EGKYGGMELF388 RALGCSELIS398 SIFDFSHSLS408 ALHFSEDEIA418 LYTALVLINA 428 HRPGLQEKRK438 VEQLQYNLEL448 AFHHHLCKTH458 RQSILAKLPP468 KGKLRSLCSQ 478 HVERLQIF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RT or .5RT2 or .5RT3 or :35RT;style chemicals stick;color identity;select .A:286 or .A:317 or .A:319 or .A:320 or .A:321 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:475 or .A:476 or .A:480; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
4.837
TRP317
3.754
ARG319
4.550
CYS320
3.282
ALA321
4.834
HIS323
3.335
LEU324
3.408
ALA327
2.931
MET358
3.606
VAL361
3.042
LEU362
4.001
MET365
3.288
|
|||||
| Ligand Name: (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist | PDB:6Q2W | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [69] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLCK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HBW or .HBW2 or .HBW3 or :3HBW;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:317 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.686
LEU287
3.256
LEU292
4.876
TRP317
4.052
CYS320
3.808
HIS323
2.689
LEU324
3.747
ALA327
3.911
MET358
3.583
VAL361
3.402
LEU362
3.252
MET365
3.262
ALA368
3.448
VAL376
3.764
PHE377
3.181
|
|||||
| Ligand Name: ROR|At Inverse agonist 6 | Ligand Info | |||||
| Structure Description | Structure of RORgt in complex with a novel inverse agonist 3 | PDB:6B33 | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [70] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVER
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CF7 or .CF72 or .CF73 or :3CF7;style chemicals stick;color identity;select .A:286 or .A:287 or .A:292 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.497
LEU287
3.588
LEU292
4.744
CYS320
3.526
HIS323
3.545
LEU324
3.597
ALA327
4.096
MET358
3.888
VAL361
3.735
LEU362
4.015
ARG364
4.659
MET365
3.359
|
|||||
| Ligand Name: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid | Ligand Info | |||||
| Structure Description | Structure of RORgt in complex with a novel inverse agonist. | PDB:6E3E | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [54] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHVE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HQ7 or .HQ72 or .HQ73 or :3HQ7;style chemicals stick;color identity;select .A:286 or .A:287 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.690
LEU287
3.765
CYS320
3.272
HIS323
3.172
LEU324
3.416
ALA327
4.426
VAL361
3.399
ARG364
3.607
MET365
3.496
ALA368
3.659
|
|||||
| Ligand Name: 1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one | Ligand Info | |||||
| Structure Description | Structure of RORgt bound to a tertiary alcohol | PDB:5W4R | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [71] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9WD or .9WD2 or .9WD3 or :39WD;style chemicals stick;color identity;select .A:286 or .A:287 or .A:320 or .A:323 or .A:324 or .A:326 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401 or .A:475 or .A:476 or .A:478; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN286
3.872
LEU287
3.902
CYS320
3.656
HIS323
3.477
LEU324
4.061
GLU326
4.374
ALA327
4.089
MET358
3.279
VAL361
4.243
LEU362
4.184
ARG364
4.115
MET365
3.379
ALA368
3.722
VAL376
3.667
|
|||||
| Ligand Name: N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Structure of RORgt in complex with a novel inverse agonist 1 | PDB:6B30 | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [72] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CFG or .CFG2 or .CFG3 or :3CFG;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:320 or .A:323 or .A:324 or .A:326 or .A:327 or .A:362 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS285
4.508
GLN286
3.256
LEU287
3.689
CYS320
3.697
HIS323
3.194
LEU324
4.218
GLU326
4.184
ALA327
4.186
LEU362
4.893
ARG364
3.995
MET365
3.517
|
|||||
| Ligand Name: (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide | Ligand Info | |||||
| Structure Description | Structure of RORgt in complex with a novel isoquinoline inverse agonist. | PDB:6BR2 | ||||
| Method | X-ray diffraction | Resolution | 3.18 Å | Mutation | No | [73] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E3S or .E3S2 or .E3S3 or :3E3S;style chemicals stick;color identity;select .A:285 or .A:286 or .A:287 or .A:320 or .A:323 or .A:324 or .A:326 or .A:327 or .A:361 or .A:364 or .A:365 or .A:367 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS285
4.391
GLN286
3.479
LEU287
3.758
CYS320
3.513
HIS323
3.220
LEU324
3.381
GLU326
4.793
ALA327
4.420
VAL361
4.721
ARG364
3.443
MET365
3.671
ARG367
4.010
|
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| Ligand Name: (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol | Ligand Info | |||||
| Structure Description | Structure of RORgt bound to a tertiary alcohol | PDB:5W4V | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [71] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9WA or .9WA2 or .9WA3 or :39WA;style chemicals stick;color identity;select .A:286 or .A:287 or .A:320 or .A:323 or .A:324 or .A:327 or .A:358 or .A:361 or .A:362 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:396 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN286
3.089
LEU287
2.821
CYS320
2.795
HIS323
3.349
LEU324
3.458
ALA327
3.332
MET358
4.754
VAL361
3.096
LEU362
3.279
ARG364
3.631
MET365
2.762
ALA368
3.712
|
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| Ligand Name: 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid | Ligand Info | |||||
| Structure Description | ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand FM26 | PDB:6T4X | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [5] |
| PDB Sequence |
LTEIEHLVQS
276 VCKSYRETCQ286 LRLEDLLRQR296 SNIFSREEVT306 GYQRKSMWEM316 WERCAHHLTE 326 AIQYVVEFAK336 RLSGFMELCQ346 NDQIVLLKAG356 AMEVVLVRMC366 RAYNADNRTV 376 FFEGKYGGME386 LFRALGCSEL396 ISSIFDFSHS406 LSALHFSEDE416 IALYTALVLI 426 NAHRPGLQEK436 RKVEQLQYNL446 ELAFHHHLHK456 THRQSILAKL466 PPKGKLRSLC 476 SQHVERLQIF486 QHLHPIVVQA496 AFPPLYKELF506 S
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L3E or .L3E2 or .L3E3 or :3L3E;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP317
3.644
ALA321
3.774
LEU324
3.488
THR325
3.544
ILE328
3.724
GLN329
2.757
LEU353
3.192
LYS354
3.010
ALA355
4.852
ALA357
3.741
MET358
3.586
VAL480
3.486
LEU483
3.443
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid | Ligand Info | |||||
| Structure Description | Structure of RORgt in complex with a novel inverse agonist TAK-828. | PDB:6BR3 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [73] |
| PDB Sequence |
ASLTEIEHLV
274 QSVCKSYRET284 CQLRLEDLLR294 QRSNIFSREE304 VTGYQRKSMW314 EMWERCAHHL 324 TEAIQYVVEF334 AKRLSGFMEL344 CQNDQIVLLK354 AGAMEVVLVR364 MCRAYNADNR 374 TVFFEGKYGG384 MELFRALGCS394 ELISSIFDFS404 HSLSALHFSE414 DEIALYTALV 424 LINAHRPGLQ434 EKRKVEQLQY444 NLELAFHHHL454 CKTHRQSILA464 KLPPKGKLRS 474 LCSQHV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E3V or .E3V2 or .E3V3 or :3E3V;style chemicals stick;color identity;select .A:286 or .A:287 or .A:320 or .A:323 or .A:324 or .A:327 or .A:361 or .A:364 or .A:365 or .A:368 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:388 or .A:391 or .A:397 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN286
3.414
LEU287
3.917
CYS320
3.376
HIS323
3.188
LEU324
3.186
ALA327
4.279
VAL361
3.160
ARG364
3.836
MET365
3.626
ALA368
3.582
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis of digoxin that antagonizes RORgamma t receptor activity and suppresses Th17 cell differentiation and interleukin (IL)-17 production. J Biol Chem. 2011 Sep 9;286(36):31409-17. | ||||
| REF 2 | Structure-Based and Property-Driven Optimization of N-Aryl Imidazoles toward Potent and Selective Oral RORGammat Inhibitors. J Med Chem. 2019 Dec 12;62(23):10816-10832. | ||||
| REF 3 | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with UUA | ||||
| REF 4 | HDX-MS reveals structural determinants for RORGamma hyperactivation by synthetic agonists. Elife. 2019 Jun 7;8:e47172. | ||||
| REF 5 | Cooperativity between the orthosteric and allosteric ligand binding sites of RORGammat. Proc Natl Acad Sci U S A. 2021 Feb 9;118(6):e2021287118. | ||||
| REF 6 | Structural basis for hydroxycholesterols as natural ligands of orphan nuclear receptor RORgamma. Mol Endocrinol. 2010 May;24(5):923-9. | ||||
| REF 7 | Structural States of RORGammat: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds. ChemMedChem. 2017 Jul 6;12(13):1014-1021. | ||||
| REF 8 | Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (RORGammat) inhibitor, S18-000003. Bioorg Med Chem Lett. 2018 Dec 1;28(22):3549-3553. | ||||
| REF 9 | Potent and Orally Bioavailable Inverse Agonists of RORGammat Resulting from Structure-Based Design. J Med Chem. 2018 Sep 13;61(17):7796-7813. | ||||
| REF 10 | Discovery of BMS-986251: A Clinically Viable, Potent, and Selective RORGammat Inverse Agonist. ACS Med Chem Lett. 2020 Mar 31;11(6):1221-1227. | ||||
| REF 11 | Azatricyclic Inverse Agonists of RORGammat That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis. ACS Med Chem Lett. 2021 Apr 30;12(5):827-835. | ||||
| REF 12 | Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (RORGammat) agonists. Bioorg Med Chem Lett. 2020 Jun 15;30(12):127204. | ||||
| REF 13 | Tricyclic sulfones as potent, selective and efficacious RORGammat inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization. Bioorg Med Chem Lett. 2020 Dec 1;30(23):127521. | ||||
| REF 14 | Tricyclic-Carbocyclic RORGammat Inverse Agonists-Discovery of BMS-986313. J Med Chem. 2021 Mar 11;64(5):2714-2724. | ||||
| REF 15 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. ACS Med Chem Lett. 2019 May 29;10(6):972-977. | ||||
| REF 16 | Discovery of 1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide analogs as new RORC modulators. Bioorg Med Chem Lett. 2015 May 1;25(9):1892-5. | ||||
| REF 17 | Structural studies unravel the active conformation of apo RORGammat nuclear receptor and a common inverse agonism of two diverse classes of RORGammat inhibitors. J Biol Chem. 2017 Jul 14;292(28):11618-11630. | ||||
| REF 18 | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with a inverse agonist and SRC2 peptide | ||||
| REF 19 | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with a inverse agonist and SRC2 peptide | ||||
| REF 20 | Crystal structure of RORgammat with ligand C46D bound | ||||
| REF 21 | Crystal structure of RORgammat with ligand C46D bound | ||||
| REF 22 | Crystal structure of RORgammat with ligand C46D bound | ||||
| REF 23 | Crystal structure of RORgammat with ligand C46D bound | ||||
| REF 24 | Discovery of 6-Oxo-4-phenyl-hexanoic acid derivatives as RORGammat inverse agonists showing favorable ADME profile. Bioorg Med Chem Lett. 2021 Mar 15;36:127786. | ||||
| REF 25 | Discovery of [1,2,4]Triazolo[1,5-a]pyridine Derivatives as Potent and Orally Bioavailable RORGammat Inverse Agonists. ACS Med Chem Lett. 2020 Feb 27;11(4):528-534. | ||||
| REF 26 | Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable RORGamma Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer. J Med Chem. 2019 May 9;62(9):4716-4730. | ||||
| REF 27 | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor RORGamma. ChemMedChem. 2016 Jan 19;11(2):207-16. | ||||
| REF 28 | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2. J Med Chem. 2021 Sep 23;64(18):13807-13829. | ||||
| REF 29 | Fragment Screening of RORGammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. ChemMedChem. 2016 Sep 6;11(17):1881-5. | ||||
| REF 30 | A reversed sulfonamide series of selective RORc inverse agonists. Bioorg Med Chem Lett. 2014 Dec 15;24(24):5769-5776. | ||||
| REF 31 | Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action. ACS Med Chem Lett. 2014 Dec 4;6(3):276-81. | ||||
| REF 32 | Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel RORGammat inverse agonists. Bioorg Med Chem Lett. 2020 Sep 1;30(17):127392. | ||||
| REF 33 | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active RORGammat Inverse Agonists. ACS Med Chem Lett. 2019 Feb 26;10(3):367-373. | ||||
| REF 34 | Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable RORGammat inverse agonists. Bioorg Med Chem Lett. 2020 Oct 1;30(19):127441. | ||||
| REF 35 | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (RORGamma/RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity. Bioorg Med Chem Lett. 2018 Jan 15;28(2):85-93. | ||||
| REF 36 | Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand. BMC Struct Biol. 2016 Jun 1;16(1):7. | ||||
| REF 37 | Discovery of Tertiary Amine and Indole Derivatives as Potent RORGammat Inverse Agonists. ACS Med Chem Lett. 2013 Nov 22;5(1):65-8. | ||||
| REF 38 | Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist. J Med Chem. 2018 Dec 13;61(23):10415-10439. | ||||
| REF 39 | Identification of natural RORGamma ligands that regulate the development of lymphoid cells. Cell Metab. 2015 Feb 3;21(2):286-298. | ||||
| REF 40 | Identification and structure activity relationships of quinoline tertiary alcohol modulators of RORGammat. Bioorg Med Chem Lett. 2017 May 1;27(9):2047-2057. | ||||
| REF 41 | Ternary complex of human RORGamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment. Genes Cells. 2017 Jun;22(6):535-551. | ||||
| REF 42 | Discovery of Second Generation RORGamma Inhibitors Composed of an Azole Scaffold. J Med Chem. 2019 Mar 14;62(5):2837-2842. | ||||
| REF 43 | Ternary crystal structure of human RORGamma ligand-binding-domain, an inhibitor and corepressor peptide provides a new insight into corepressor interaction. Sci Rep. 2018 Nov 26;8(1):17374. | ||||
| REF 44 | SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR Inhibitor. ACS Med Chem Lett. 2015 Nov 4;7(1):23-7. | ||||
| REF 45 | Optimizing a Weakly Binding Fragment into a Potent RORt Inverse Agonist with Efficacy in an in Vivo Inflammation Model. J Med Chem. 2018 Aug 9;61(15):6724-6735. | ||||
| REF 46 | Reduction in lipophilicity improved the solubility, plasma-protein binding, and permeability of tertiary sulfonamide RORc inverse agonists. Bioorg Med Chem Lett. 2014 Aug 15;24(16):3891-7. | ||||
| REF 47 | Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (RORGammat). J Med Chem. 2021 May 13;64(9):5470-5484. | ||||
| REF 48 | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor Gammat. J Med Chem. 2021 Jul 8;64(13):9238-9258. | ||||
| REF 49 | Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist | ||||
| REF 50 | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 | ||||
| REF 51 | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0655870 | ||||
| REF 52 | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0654919 | ||||
| REF 53 | Structure of human RORgammat LBD with SCR2.2 at 1.99 Angstroms resolution | ||||
| REF 54 | Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor Gammat (RORGammat) Agonist Structure-Based Functionality Switching Approach from In House RORGammat Inverse Agonist to RORGammat Agonist. J Med Chem. 2019 Feb 14;62(3):1167-1179. | ||||
| REF 55 | From RORGammat Agonist to Two Types of RORGammat Inverse Agonists. ACS Med Chem Lett. 2018 Jan 22;9(2):120-124. | ||||
| REF 56 | Discovery of phenoxyindazoles and phenylthioindazoles as RORGamma inverse agonists. Bioorg Med Chem Lett. 2016 Dec 1;26(23):5802-5808. | ||||
| REF 57 | Discovery of N-(4-aryl-5-aryloxy-thiazol-2-yl)-amides as potent RORGammat inverse agonists. Bioorg Med Chem. 2015 Sep 1;23(17):5293-302. | ||||
| REF 58 | Structure of human RORgammat LBD with SRC2.2 at 2.80 Angstroms resolution | ||||
| REF 59 | 3-Substituted Quinolines as RORGammat Inverse Agonists. Bioorg Med Chem Lett. 2019 Jun 15;29(12):1463-1470. | ||||
| REF 60 | Identification of an allosteric binding site for RORGammat inhibition. Nat Commun. 2015 Dec 7;6:8833. | ||||
| REF 61 | Discovery of N-(Indazol-3-yl)piperidine-4-carboxylic Acids as RORGammat Allosteric Inhibitors for Autoimmune Diseases. ACS Med Chem Lett. 2020 Jan 9;11(2):114-119. | ||||
| REF 62 | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORGammat. Bioorg Med Chem Lett. 2020 Jun 15;30(12):127205. | ||||
| REF 63 | Synthesis and Biological Evaluation of New Triazolo- and Imidazolopyridine RORGammat Inverse Agonists. ChemMedChem. 2016 Dec 16;11(24):2640-2648. | ||||
| REF 64 | Identification of novel quinazolinedione derivatives as RORGammat inverse agonist. Bioorg Med Chem. 2018 Feb 1;26(3):721-736. | ||||
| REF 65 | Identification and biological evaluation of thiazole-based inverse agonists of RORGammat. Bioorg Med Chem Lett. 2018 May 15;28(9):1446-1455. | ||||
| REF 66 | Discovery of novel pyrazole-containing benzamides as potent RORGamma inverse agonists. Bioorg Med Chem Lett. 2015 Aug 1;25(15):2985-90. | ||||
| REF 67 | Discovery of biaryl carboxylamides as potent RORGamma inverse agonists. Bioorg Med Chem Lett. 2015 Aug 1;25(15):2991-7. | ||||
| REF 68 | Discovery of biaryls as RORGamma inverse agonists by using structure-based design. Bioorg Med Chem Lett. 2016 May 15;26(10):2459-2463. | ||||
| REF 69 | Discovery of novel quinoline sulphonamide derivatives as potent, selective and orally active RORGamma inverse agonists. Bioorg Med Chem Lett. 2019 Jul 15;29(14):1799-1806. | ||||
| REF 70 | Design and Synthesis of Conformationally Constrained RORGammat Inverse Agonists. ChemMedChem. 2019 Nov 20;14(22):1917-1932. | ||||
| REF 71 | 6-Substituted quinolines as RORGammat inverse agonists. Bioorg Med Chem Lett. 2017 Dec 1;27(23):5277-5283. | ||||
| REF 72 | Discovery of orally efficacious RORGammat inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds. Bioorg Med Chem. 2018 Jan 15;26(2):483-500. | ||||
| REF 73 | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor Gammat Inverse Agonist. J Med Chem. 2018 Apr 12;61(7):2973-2988. | ||||
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